MMsINC Database Search


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MMsINC code: MMs00699250

Type: Neutral
Formula: C₁₄H₁₀ClNO₄

SMILES:

Clc1ccc(OC(=O)c2ccccc2[N+](=O)[O-])cc1C

InChI:

InChI=1/C14H10ClNO4/c1-9-8-10(6-7-12(9)15)20-14(17)11-4-2-3-5-13(11)16(18)19/h2-8H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.4309 kcal/mol

Physical Properties
Molecular Weight: 291.69 g/mol	logS: -5.18393	SlogP: 3.77582	Reactive groups: 0

Topological Properties
Globularity: 0.0177423	Sterimol/B1: 2.51178	Sterimol/B2: 3.32698	Sterimol/B3: 3.42594
Sterimol/B4: 6.20666	Sterimol/L: 15.369

Surface and Volume Properties
Accessible surface: 482.988	Positive charged surface: 203.216	Negative charged surface: 279.772	Volume: 247
Hydrophobic surface: 393.094	Hydrophilic surface: 89.894

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.